REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3b8f_1_A DATA FIRST_RESID 2 DATA SEQUENCE NIEQQLYDVV KQLIEQRYPN DWGGAAAIRV EDGTIYTSVA PDVINASTEL DATA SEQUENCE cMETGAILEA HKFQKKVTHS ICLARENEHS ELKVLSPCGV cQERLFYWGP DATA SEQUENCE EVQCAITNAK QDIIFKPLKE LQPYHWTEAY HDEMVKEWST R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.486 175.510 -0.040 0.000 1.280 2 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 2 N CB 0.000 38.468 38.487 -0.031 0.000 1.341 3 I N 2.509 123.037 120.570 -0.070 0.000 2.163 3 I HA -0.203 3.966 4.170 -0.000 0.000 0.243 3 I C 1.983 178.075 176.117 -0.040 0.000 1.085 3 I CA 1.672 62.888 61.300 -0.140 0.000 1.347 3 I CB -1.023 36.778 38.000 -0.333 0.000 1.044 3 I HN 0.241 nan 8.210 nan 0.000 0.408 4 E N 0.514 120.756 120.200 0.070 0.000 2.070 4 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 4 E C 2.257 178.915 176.600 0.097 0.000 1.004 4 E CA 1.631 58.125 56.400 0.157 0.000 0.805 4 E CB -0.165 29.597 29.700 0.104 0.000 0.744 4 E HN 0.525 nan 8.360 nan 0.000 0.451 5 Q N -0.059 119.767 119.800 0.043 0.000 2.079 5 Q HA -0.194 4.145 4.340 -0.000 0.000 0.200 5 Q C 2.314 178.355 176.000 0.068 0.000 0.974 5 Q CA 1.370 57.199 55.803 0.043 0.000 0.840 5 Q CB -0.077 28.662 28.738 0.003 0.000 0.898 5 Q HN 0.357 nan 8.270 nan 0.000 0.430 6 Q N 0.337 120.150 119.800 0.022 0.000 2.050 6 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 6 Q C 2.184 178.193 176.000 0.015 0.000 0.980 6 Q CA 1.146 56.949 55.803 -0.000 0.000 0.840 6 Q CB -0.113 28.597 28.738 -0.047 0.000 0.898 6 Q HN 0.367 nan 8.270 nan 0.000 0.424 7 L N -0.746 120.496 121.223 0.032 0.000 1.994 7 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 7 L C 2.406 179.320 176.870 0.074 0.000 1.071 7 L CA 1.434 56.304 54.840 0.051 0.000 0.745 7 L CB -0.556 41.568 42.059 0.108 0.000 0.892 7 L HN 0.272 nan 8.230 nan 0.000 0.431 8 Y N 0.923 121.223 120.300 -0.001 0.000 2.165 8 Y HA -0.362 4.188 4.550 -0.000 0.000 0.286 8 Y C 2.349 178.238 175.900 -0.019 0.000 1.155 8 Y CA 2.166 60.257 58.100 -0.015 0.000 1.164 8 Y CB -0.161 38.283 38.460 -0.025 0.000 0.978 8 Y HN 0.270 nan 8.280 nan 0.000 0.513 9 D N -0.774 119.705 120.400 0.132 0.000 2.097 9 D HA -0.199 4.440 4.640 -0.000 0.000 0.197 9 D C 2.285 178.560 176.300 -0.043 0.000 0.984 9 D CA 1.441 55.475 54.000 0.057 0.000 0.826 9 D CB -0.493 40.348 40.800 0.068 0.000 0.973 9 D HN 0.270 nan 8.370 nan 0.000 0.460 10 V N -0.451 119.440 119.914 -0.037 0.000 2.427 10 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 10 V C 2.288 178.340 176.094 -0.070 0.000 1.051 10 V CA 1.430 63.703 62.300 -0.046 0.000 1.048 10 V CB -0.102 31.699 31.823 -0.036 0.000 0.666 10 V HN 0.161 nan 8.190 nan 0.000 0.456 11 V N 0.223 120.073 119.914 -0.105 0.000 2.307 11 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 11 V C 2.424 178.406 176.094 -0.186 0.000 1.045 11 V CA 2.465 64.687 62.300 -0.131 0.000 1.024 11 V CB -0.827 30.905 31.823 -0.152 0.000 0.651 11 V HN 0.609 nan 8.190 nan 0.000 0.449 12 K N -0.036 120.185 120.400 -0.298 0.000 2.044 12 K HA -0.280 4.040 4.320 -0.000 0.000 0.210 12 K C 2.266 178.784 176.600 -0.137 0.000 1.049 12 K CA 2.069 58.192 56.287 -0.273 0.000 0.927 12 K CB -0.188 32.114 32.500 -0.330 0.000 0.713 12 K HN 0.528 nan 8.250 nan 0.000 0.443 13 Q N 0.254 119.995 119.800 -0.098 0.000 2.084 13 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 13 Q C 2.172 178.139 176.000 -0.055 0.000 0.978 13 Q CA 1.316 57.083 55.803 -0.060 0.000 0.844 13 Q CB -0.141 28.572 28.738 -0.042 0.000 0.898 13 Q HN 0.264 nan 8.270 nan 0.000 0.426 14 L N 0.793 121.984 121.223 -0.054 0.000 2.017 14 L HA -0.166 4.173 4.340 -0.000 0.000 0.208 14 L C 1.959 178.812 176.870 -0.028 0.000 1.073 14 L CA 1.638 56.456 54.840 -0.037 0.000 0.745 14 L CB -0.393 41.656 42.059 -0.016 0.000 0.894 14 L HN 0.199 nan 8.230 nan 0.000 0.432 15 I N -0.635 119.921 120.570 -0.023 0.000 2.286 15 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 15 I C 2.378 178.497 176.117 0.004 0.000 1.115 15 I CA 1.332 62.651 61.300 0.031 0.000 1.392 15 I CB -0.337 37.613 38.000 -0.083 0.000 1.065 15 I HN 0.369 nan 8.210 nan 0.000 0.418 16 E N 0.212 120.385 120.200 -0.045 0.000 2.077 16 E HA -0.303 4.047 4.350 -0.000 0.000 0.193 16 E C 2.079 178.649 176.600 -0.049 0.000 0.989 16 E CA 1.300 57.672 56.400 -0.048 0.000 0.800 16 E CB -0.080 29.590 29.700 -0.050 0.000 0.746 16 E HN 0.390 nan 8.360 nan 0.000 0.452 17 Q N 1.115 120.880 119.800 -0.059 0.000 2.049 17 Q HA -0.161 4.179 4.340 -0.000 0.000 0.198 17 Q C 2.041 177.968 176.000 -0.122 0.000 0.971 17 Q CA 1.639 57.398 55.803 -0.073 0.000 0.833 17 Q CB -0.026 28.672 28.738 -0.065 0.000 0.896 17 Q HN -0.057 nan 8.270 nan 0.000 0.434 18 R N -1.172 119.216 120.500 -0.187 0.000 2.173 18 R HA 0.056 4.396 4.340 -0.000 0.000 0.208 18 R C -0.174 175.735 176.300 -0.652 0.000 1.035 18 R CA 0.856 56.703 56.100 -0.422 0.000 1.004 18 R CB 0.218 30.209 30.300 -0.515 0.000 0.917 18 R HN 0.341 nan 8.270 nan 0.000 0.462 19 Y N -0.022 120.244 120.300 -0.057 0.000 2.470 19 Y HA 0.357 4.906 4.550 -0.000 0.000 0.352 19 Y C -1.842 174.010 175.900 -0.080 0.000 0.967 19 Y CA -2.374 55.690 58.100 -0.060 0.000 1.121 19 Y CB 1.563 39.956 38.460 -0.111 0.000 1.149 19 Y HN 0.069 nan 8.280 nan 0.000 0.641 20 P HA -0.101 nan 4.420 nan 0.000 0.222 20 P C -0.377 176.912 177.300 -0.017 0.000 1.147 20 P CA 1.288 64.380 63.100 -0.014 0.000 0.790 20 P CB 0.660 32.346 31.700 -0.023 0.000 0.780 21 N N 0.113 118.829 118.700 0.027 0.000 2.265 21 N HA 0.159 4.899 4.740 -0.000 0.000 0.300 21 N C -0.200 175.352 175.510 0.071 0.000 1.148 21 N CA -0.362 52.703 53.050 0.025 0.000 0.772 21 N CB 1.824 40.331 38.487 0.033 0.000 1.434 21 N HN -0.109 nan 8.380 nan 0.000 0.481 22 D N -0.460 119.971 120.400 0.053 0.000 3.496 22 D HA -0.256 4.384 4.640 -0.000 0.000 0.238 22 D C -0.263 176.096 176.300 0.099 0.000 1.707 22 D CA 0.587 54.644 54.000 0.096 0.000 1.150 22 D CB -0.561 40.319 40.800 0.134 0.000 0.759 22 D HN 0.567 nan 8.370 nan 0.000 0.936 23 W N 2.155 123.435 121.300 -0.034 0.000 2.231 23 W HA 0.412 5.072 4.660 -0.001 0.000 0.341 23 W C 0.607 177.003 176.519 -0.205 0.000 1.298 23 W CA 1.245 58.529 57.345 -0.102 0.000 1.266 23 W CB 0.445 29.837 29.460 -0.113 0.000 1.172 23 W HN 0.500 nan 8.180 nan 0.000 0.568 24 G N 2.744 110.737 108.800 -1.344 0.000 2.731 24 G HA2 0.631 4.591 3.960 -0.000 0.000 0.298 24 G HA3 0.631 4.591 3.960 -0.000 0.000 0.298 24 G C -1.259 172.511 174.900 -1.883 0.000 1.424 24 G CA -0.278 43.949 45.100 -1.454 0.000 1.029 24 G HN 0.960 nan 8.290 nan 0.000 0.518 25 G N -0.970 106.834 108.800 -1.660 0.000 2.703 25 G HA2 0.981 4.940 3.960 -0.000 0.000 0.294 25 G HA3 0.981 4.940 3.960 -0.000 0.000 0.294 25 G C -0.906 173.843 174.900 -0.251 0.000 1.451 25 G CA 0.378 44.986 45.100 -0.819 0.000 0.869 25 G HN 1.820 nan 8.290 nan 0.000 0.516 26 A N -0.579 122.189 122.820 -0.087 0.000 2.564 26 A HA 1.070 5.390 4.320 -0.000 0.000 0.291 26 A C -0.769 176.831 177.584 0.025 0.000 1.102 26 A CA 0.056 52.114 52.037 0.034 0.000 0.660 26 A CB 1.147 20.179 19.000 0.052 0.000 1.283 26 A HN 2.519 nan 8.150 nan 0.000 0.430 27 A N -0.714 122.140 122.820 0.057 0.000 2.515 27 A HA 1.022 5.342 4.320 -0.000 0.000 0.296 27 A C -0.360 177.262 177.584 0.063 0.000 1.094 27 A CA -0.032 52.042 52.037 0.062 0.000 0.718 27 A CB 1.463 20.517 19.000 0.089 0.000 1.307 27 A HN 2.599 nan 8.150 nan 0.000 0.408 28 A N 0.998 123.857 122.820 0.064 0.000 2.475 28 A HA 0.776 5.096 4.320 -0.000 0.000 0.301 28 A C -1.243 176.383 177.584 0.071 0.000 1.059 28 A CA -0.387 51.687 52.037 0.062 0.000 0.710 28 A CB 1.052 20.070 19.000 0.030 0.000 1.288 28 A HN 0.689 nan 8.150 nan 0.000 0.408 29 I N 1.429 122.039 120.570 0.066 0.000 2.466 29 I HA 0.452 4.622 4.170 -0.000 0.000 0.289 29 I C 0.101 176.203 176.117 -0.026 0.000 1.026 29 I CA -0.286 61.037 61.300 0.040 0.000 1.078 29 I CB 1.736 39.781 38.000 0.075 0.000 1.249 29 I HN 0.879 nan 8.210 nan 0.000 0.429 30 R N 5.483 125.946 120.500 -0.061 0.000 2.474 30 R HA 0.750 5.089 4.340 -0.000 0.000 0.295 30 R C -0.878 175.341 176.300 -0.135 0.000 0.980 30 R CA -0.436 55.590 56.100 -0.124 0.000 0.934 30 R CB 1.811 32.039 30.300 -0.121 0.000 1.101 30 R HN 0.510 nan 8.270 nan 0.000 0.469 31 V N 0.446 120.257 119.914 -0.172 0.000 3.177 31 V HA 0.388 4.507 4.120 -0.000 0.000 0.319 31 V C 0.919 176.943 176.094 -0.118 0.000 1.125 31 V CA -0.595 61.615 62.300 -0.151 0.000 1.029 31 V CB 1.839 33.613 31.823 -0.082 0.000 1.119 31 V HN 0.916 nan 8.190 nan 0.000 0.452 32 E N 0.978 121.122 120.200 -0.093 0.000 2.118 32 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 32 E C 1.322 177.884 176.600 -0.063 0.000 0.992 32 E CA 1.826 58.185 56.400 -0.067 0.000 0.804 32 E CB -0.094 29.580 29.700 -0.043 0.000 0.741 32 E HN 1.014 nan 8.360 nan 0.000 0.458 33 D N -0.891 119.470 120.400 -0.066 0.000 2.363 33 D HA -0.020 4.620 4.640 -0.000 0.000 0.226 33 D C 1.264 177.505 176.300 -0.097 0.000 1.020 33 D CA 0.895 54.854 54.000 -0.068 0.000 0.892 33 D CB 0.333 41.099 40.800 -0.055 0.000 0.900 33 D HN 0.252 nan 8.370 nan 0.000 0.531 34 G N -0.626 108.100 108.800 -0.122 0.000 2.195 34 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.224 34 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.224 34 G C 0.453 175.236 174.900 -0.196 0.000 0.990 34 G CA 0.141 45.156 45.100 -0.142 0.000 0.639 34 G HN 0.459 nan 8.290 nan 0.000 0.514 35 T N 1.437 115.843 114.554 -0.248 0.000 2.934 35 T HA 0.441 4.791 4.350 -0.000 0.000 0.306 35 T C 0.566 174.971 174.700 -0.492 0.000 1.042 35 T CA 0.632 62.495 62.100 -0.395 0.000 1.145 35 T CB 1.160 69.716 68.868 -0.520 0.000 0.982 35 T HN 0.370 nan 8.240 nan 0.000 0.544 36 I N 2.913 123.200 120.570 -0.472 0.000 2.406 36 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 36 I C -0.877 174.989 176.117 -0.418 0.000 0.999 36 I CA -0.985 60.088 61.300 -0.378 0.000 1.124 36 I CB 1.221 39.106 38.000 -0.191 0.000 1.289 36 I HN 0.555 nan 8.210 nan 0.000 0.441 37 Y N 3.342 123.628 120.300 -0.023 0.000 2.387 37 Y HA 0.594 5.143 4.550 -0.000 0.000 0.336 37 Y C 0.659 176.568 175.900 0.015 0.000 1.067 37 Y CA -0.976 57.130 58.100 0.010 0.000 1.114 37 Y CB 1.878 40.363 38.460 0.042 0.000 1.208 37 Y HN 0.498 nan 8.280 nan 0.000 0.458 38 T N -1.183 113.481 114.554 0.184 0.000 2.908 38 T HA 0.884 5.234 4.350 -0.000 0.000 0.290 38 T C -0.505 174.264 174.700 0.116 0.000 1.034 38 T CA -0.853 61.316 62.100 0.113 0.000 1.010 38 T CB 1.683 70.590 68.868 0.065 0.000 1.068 38 T HN 0.717 nan 8.240 nan 0.000 0.481 39 S N -0.041 115.721 115.700 0.103 0.000 2.596 39 S HA 0.817 5.287 4.470 -0.000 0.000 0.270 39 S C -0.619 174.054 174.600 0.123 0.000 1.155 39 S CA -0.537 57.727 58.200 0.108 0.000 0.827 39 S CB 1.176 64.441 63.200 0.109 0.000 1.130 39 S HN 1.789 nan 8.310 nan 0.000 0.467 40 V N -1.596 118.403 119.914 0.142 0.000 3.074 40 V HA 1.007 5.127 4.120 -0.000 0.000 0.314 40 V C 0.269 176.477 176.094 0.189 0.000 1.117 40 V CA -0.911 61.512 62.300 0.205 0.000 1.014 40 V CB 0.988 32.981 31.823 0.282 0.000 1.057 40 V HN 1.649 nan 8.190 nan 0.000 0.438 41 A N 3.273 126.228 122.820 0.225 0.000 2.462 41 A HA 0.655 4.975 4.320 -0.000 0.000 0.243 41 A C -1.856 175.827 177.584 0.165 0.000 1.076 41 A CA -0.993 51.146 52.037 0.169 0.000 0.773 41 A CB -0.604 18.481 19.000 0.142 0.000 1.010 41 A HN 0.894 nan 8.150 nan 0.000 0.493 42 P HA 0.153 nan 4.420 nan 0.000 0.271 42 P C -0.846 176.507 177.300 0.088 0.000 1.218 42 P CA -0.325 62.831 63.100 0.094 0.000 0.780 42 P CB 0.593 32.331 31.700 0.062 0.000 0.901 43 D N 0.538 120.994 120.400 0.093 0.000 2.399 43 D HA 0.222 4.862 4.640 -0.000 0.000 0.241 43 D C 0.383 176.707 176.300 0.041 0.000 1.133 43 D CA 0.231 54.274 54.000 0.071 0.000 0.890 43 D CB 0.938 41.785 40.800 0.078 0.000 1.201 43 D HN 0.209 nan 8.370 nan 0.000 0.432 44 V N -1.262 118.666 119.914 0.024 0.000 3.078 44 V HA 0.523 4.643 4.120 -0.000 0.000 0.311 44 V C 0.609 176.708 176.094 0.009 0.000 1.138 44 V CA -0.833 61.475 62.300 0.014 0.000 1.007 44 V CB 1.847 33.673 31.823 0.004 0.000 1.045 44 V HN 0.604 nan 8.190 nan 0.000 0.432 45 I N -1.019 119.555 120.570 0.007 0.000 4.312 45 I HA 0.451 4.621 4.170 -0.000 0.000 0.324 45 I C 0.265 176.382 176.117 -0.000 0.000 1.298 45 I CA 0.050 61.352 61.300 0.004 0.000 1.231 45 I CB 0.543 38.547 38.000 0.005 0.000 1.152 45 I HN 0.792 nan 8.210 nan 0.000 0.421 46 N N 1.955 120.655 118.700 -0.000 0.000 2.284 46 N HA 0.389 5.129 4.740 -0.000 0.000 0.300 46 N C 0.484 175.991 175.510 -0.005 0.000 1.047 46 N CA -0.134 52.914 53.050 -0.003 0.000 0.821 46 N CB 2.126 40.612 38.487 -0.002 0.000 1.337 46 N HN 0.071 nan 8.380 nan 0.000 0.482 47 A N 1.735 124.550 122.820 -0.008 0.000 2.070 47 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 47 A C 2.036 179.615 177.584 -0.007 0.000 1.159 47 A CA 1.505 53.535 52.037 -0.012 0.000 0.656 47 A CB -0.657 18.333 19.000 -0.016 0.000 0.800 47 A HN 0.758 nan 8.150 nan 0.000 0.453 48 S N -0.247 115.450 115.700 -0.004 0.000 2.440 48 S HA -0.132 4.337 4.470 -0.000 0.000 0.238 48 S C 1.801 176.402 174.600 0.002 0.000 1.010 48 S CA 2.011 60.211 58.200 -0.002 0.000 0.972 48 S CB -0.477 62.722 63.200 -0.002 0.000 0.774 48 S HN 0.842 nan 8.310 nan 0.000 0.501 49 T N -1.091 113.465 114.554 0.003 0.000 3.105 49 T HA 0.311 4.661 4.350 -0.000 0.000 0.253 49 T C 0.241 174.947 174.700 0.011 0.000 1.047 49 T CA -0.387 61.717 62.100 0.007 0.000 0.944 49 T CB 0.003 68.876 68.868 0.008 0.000 1.016 49 T HN 0.256 nan 8.240 nan 0.000 0.544 50 E N 1.166 121.370 120.200 0.007 0.000 2.383 50 E HA 0.446 4.796 4.350 -0.000 0.000 0.264 50 E C -0.671 175.942 176.600 0.020 0.000 1.050 50 E CA -0.030 56.374 56.400 0.008 0.000 0.896 50 E CB 0.951 30.645 29.700 -0.010 0.000 0.982 50 E HN 0.422 nan 8.360 nan 0.000 0.424 51 L N 1.790 123.032 121.223 0.033 0.000 2.393 51 L HA 0.331 4.670 4.340 -0.000 0.000 0.260 51 L C -0.129 176.777 176.870 0.061 0.000 1.002 51 L CA -1.197 53.672 54.840 0.049 0.000 0.818 51 L CB 1.745 43.837 42.059 0.055 0.000 1.369 51 L HN 0.726 nan 8.230 nan 0.000 0.412 52 c N -0.387 118.257 118.600 0.073 0.000 2.689 52 c HA 0.189 4.759 4.570 -0.000 0.000 0.409 52 c C 1.784 175.937 174.090 0.104 0.000 1.293 52 c CA -0.620 55.761 56.329 0.087 0.000 2.136 52 c CB 0.070 42.637 42.510 0.095 0.000 2.719 52 c HN 0.948 nan 8.230 nan 0.000 0.644 53 M N 0.583 120.254 119.600 0.118 0.000 2.213 53 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 53 M C 1.900 178.274 176.300 0.123 0.000 1.062 53 M CA 1.811 57.192 55.300 0.135 0.000 1.105 53 M CB -0.387 32.303 32.600 0.151 0.000 1.385 53 M HN 0.848 nan 8.290 nan 0.000 0.417 54 E N -0.642 119.630 120.200 0.120 0.000 2.418 54 E HA -0.076 4.274 4.350 -0.000 0.000 0.197 54 E C 1.772 178.450 176.600 0.130 0.000 1.026 54 E CA 1.011 57.484 56.400 0.122 0.000 0.862 54 E CB -0.258 29.518 29.700 0.127 0.000 0.799 54 E HN 0.394 nan 8.360 nan 0.000 0.518 55 T N -0.104 114.525 114.554 0.125 0.000 2.684 55 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 55 T C 1.985 176.754 174.700 0.116 0.000 1.036 55 T CA 1.472 63.648 62.100 0.126 0.000 1.148 55 T CB -0.717 68.214 68.868 0.104 0.000 0.863 55 T HN 0.442 nan 8.240 nan 0.000 0.436 56 G N 0.996 109.855 108.800 0.098 0.000 2.440 56 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.218 56 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.218 56 G C 1.793 176.737 174.900 0.073 0.000 1.154 56 G CA 0.977 46.124 45.100 0.079 0.000 0.767 56 G HN 0.603 nan 8.290 nan 0.000 0.552 57 A N 0.434 123.313 122.820 0.098 0.000 1.929 57 A HA 0.184 4.504 4.320 -0.000 0.000 0.216 57 A C 2.377 180.005 177.584 0.073 0.000 1.176 57 A CA 0.959 53.062 52.037 0.110 0.000 0.628 57 A CB -0.265 18.830 19.000 0.157 0.000 0.816 57 A HN 0.361 nan 8.150 nan 0.000 0.444 58 I N -0.206 120.435 120.570 0.118 0.000 2.208 58 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 58 I C 2.306 178.557 176.117 0.224 0.000 1.097 58 I CA 1.193 62.603 61.300 0.183 0.000 1.363 58 I CB -0.276 37.907 38.000 0.306 0.000 1.051 58 I HN 0.290 nan 8.210 nan 0.000 0.413 59 L N 0.079 121.413 121.223 0.184 0.000 2.131 59 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 59 L C 2.499 179.370 176.870 0.002 0.000 1.092 59 L CA 1.294 56.228 54.840 0.158 0.000 0.759 59 L CB -0.567 41.536 42.059 0.074 0.000 0.903 59 L HN 0.279 nan 8.230 nan 0.000 0.435 60 E N 0.146 120.263 120.200 -0.138 0.000 2.077 60 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 60 E C 2.322 178.670 176.600 -0.421 0.000 0.989 60 E CA 1.146 57.316 56.400 -0.384 0.000 0.800 60 E CB -0.112 29.212 29.700 -0.626 0.000 0.746 60 E HN 0.508 nan 8.360 nan 0.000 0.452 61 A N 0.840 123.473 122.820 -0.311 0.000 1.933 61 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 61 A C 1.691 179.334 177.584 0.099 0.000 1.175 61 A CA 1.682 53.674 52.037 -0.076 0.000 0.628 61 A CB -0.745 18.135 19.000 -0.200 0.000 0.814 61 A HN 0.279 nan 8.150 nan 0.000 0.444 62 H N -0.776 118.410 119.070 0.194 0.000 2.326 62 H HA -0.071 4.485 4.556 -0.000 0.000 0.301 62 H C 2.169 177.491 175.328 -0.009 0.000 1.081 62 H CA 1.735 57.865 56.048 0.136 0.000 1.334 62 H CB 0.032 29.802 29.762 0.014 0.000 1.385 62 H HN 0.507 nan 8.280 nan 0.000 0.504 63 K N 0.489 120.861 120.400 -0.046 0.000 2.032 63 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 63 K C 0.993 177.395 176.600 -0.331 0.000 1.048 63 K CA 1.693 57.802 56.287 -0.296 0.000 0.927 63 K CB -0.100 32.049 32.500 -0.586 0.000 0.712 63 K HN 0.197 nan 8.250 nan 0.000 0.441 64 F N 0.947 120.911 119.950 0.023 0.000 2.780 64 F HA 0.128 4.655 4.527 -0.000 0.000 0.299 64 F C 0.576 176.440 175.800 0.105 0.000 1.146 64 F CA 0.486 58.525 58.000 0.065 0.000 1.428 64 F CB -0.268 38.786 39.000 0.090 0.000 1.115 64 F HN 0.224 nan 8.300 nan 0.000 0.583 65 Q N 1.103 121.053 119.800 0.249 0.000 2.452 65 Q HA -0.245 4.094 4.340 -0.000 0.000 0.318 65 Q C -0.753 175.410 176.000 0.272 0.000 1.386 65 Q CA 0.467 56.428 55.803 0.263 0.000 0.872 65 Q CB -1.009 27.853 28.738 0.207 0.000 1.151 65 Q HN 0.404 nan 8.270 nan 0.000 0.417 66 K N 0.988 121.552 120.400 0.272 0.000 2.259 66 K HA 0.411 4.731 4.320 -0.000 0.000 0.252 66 K C -0.560 176.098 176.600 0.096 0.000 0.936 66 K CA -0.849 55.549 56.287 0.185 0.000 0.810 66 K CB 1.577 34.186 32.500 0.182 0.000 1.143 66 K HN 0.086 nan 8.250 nan 0.000 0.427 67 K N 2.453 122.867 120.400 0.024 0.000 2.258 67 K HA 0.155 4.475 4.320 -0.000 0.000 0.284 67 K C -0.542 175.784 176.600 -0.455 0.000 1.051 67 K CA -0.476 55.726 56.287 -0.141 0.000 0.923 67 K CB 0.802 33.343 32.500 0.068 0.000 1.046 67 K HN 0.279 nan 8.250 nan 0.000 0.474 68 V N 4.471 123.746 119.914 -1.065 0.000 2.572 68 V HA -0.022 4.098 4.120 -0.000 0.000 0.291 68 V C 1.476 177.326 176.094 -0.406 0.000 1.039 68 V CA 0.405 62.243 62.300 -0.769 0.000 1.055 68 V CB 0.992 32.154 31.823 -1.102 0.000 0.969 68 V HN 1.100 nan 8.190 nan 0.000 0.482 69 T N 0.896 115.280 114.554 -0.283 0.000 3.018 69 T HA 0.206 4.556 4.350 -0.000 0.000 0.246 69 T C 0.408 174.798 174.700 -0.518 0.000 1.026 69 T CA 0.227 62.145 62.100 -0.304 0.000 1.081 69 T CB 0.134 68.919 68.868 -0.138 0.000 0.970 69 T HN 0.678 nan 8.240 nan 0.000 0.475 70 H N 0.119 119.024 119.070 -0.275 0.000 2.930 70 H HA 0.779 5.335 4.556 -0.000 0.000 0.371 70 H C -1.377 173.881 175.328 -0.116 0.000 1.169 70 H CA -0.660 55.218 56.048 -0.284 0.000 1.157 70 H CB 2.198 31.698 29.762 -0.437 0.000 1.789 70 H HN 0.196 nan 8.280 nan 0.000 0.547 71 S N 1.889 117.670 115.700 0.134 0.000 2.547 71 S HA 0.708 5.178 4.470 -0.000 0.000 0.281 71 S C -1.316 173.435 174.600 0.251 0.000 1.118 71 S CA -0.616 57.672 58.200 0.147 0.000 0.947 71 S CB 0.664 63.920 63.200 0.094 0.000 1.053 71 S HN 0.572 nan 8.310 nan 0.000 0.482 72 I N 3.293 123.973 120.570 0.184 0.000 2.722 72 I HA 0.664 4.834 4.170 -0.000 0.000 0.295 72 I C -1.470 174.698 176.117 0.085 0.000 1.161 72 I CA -0.582 60.807 61.300 0.148 0.000 1.032 72 I CB 1.878 39.975 38.000 0.161 0.000 1.244 72 I HN 0.793 nan 8.210 nan 0.000 0.421 73 C N 7.997 127.333 119.300 0.059 0.000 2.482 73 C HA 0.715 5.175 4.460 -0.000 0.000 0.317 73 C C -1.139 173.856 174.990 0.009 0.000 1.197 73 C CA -0.493 58.551 59.018 0.042 0.000 1.432 73 C CB 0.602 28.383 27.740 0.067 0.000 2.062 73 C HN 0.719 nan 8.230 nan 0.000 0.471 74 L N 5.234 126.435 121.223 -0.036 0.000 2.354 74 L HA 0.936 5.276 4.340 -0.000 0.000 0.269 74 L C 0.111 176.906 176.870 -0.126 0.000 1.005 74 L CA -0.335 54.457 54.840 -0.079 0.000 0.819 74 L CB 1.761 43.727 42.059 -0.156 0.000 1.311 74 L HN 0.837 nan 8.230 nan 0.000 0.423 75 A N 2.275 125.016 122.820 -0.132 0.000 2.549 75 A HA 0.865 5.185 4.320 -0.000 0.000 0.297 75 A C -1.316 176.126 177.584 -0.236 0.000 1.061 75 A CA -0.720 51.160 52.037 -0.260 0.000 0.690 75 A CB 2.054 21.016 19.000 -0.062 0.000 1.287 75 A HN 0.818 nan 8.150 nan 0.000 0.402 76 R N 0.899 121.156 120.500 -0.405 0.000 2.744 76 R HA 0.615 4.955 4.340 -0.000 0.000 0.279 76 R C -0.593 175.562 176.300 -0.241 0.000 0.977 76 R CA -0.605 55.351 56.100 -0.241 0.000 0.906 76 R CB 1.708 31.888 30.300 -0.201 0.000 1.197 76 R HN 0.628 nan 8.270 nan 0.000 0.463 77 E N 0.581 120.760 120.200 -0.035 0.000 2.208 77 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 77 E C -0.391 176.254 176.600 0.075 0.000 0.988 77 E CA 1.346 57.807 56.400 0.101 0.000 0.828 77 E CB 0.132 29.898 29.700 0.108 0.000 0.763 77 E HN 0.716 nan 8.360 nan 0.000 0.478 78 N N -1.722 116.978 118.700 0.001 0.000 3.106 78 N HA -0.055 4.685 4.740 -0.000 0.000 0.253 78 N C -0.033 175.425 175.510 -0.088 0.000 1.506 78 N CA -0.659 52.384 53.050 -0.012 0.000 0.876 78 N CB 0.269 38.782 38.487 0.044 0.000 1.452 78 N HN -0.212 nan 8.380 nan 0.000 0.542 79 E N -0.856 119.250 120.200 -0.158 0.000 2.515 79 E HA -0.161 4.189 4.350 -0.000 0.000 0.201 79 E C -0.398 175.939 176.600 -0.440 0.000 1.071 79 E CA 1.051 57.272 56.400 -0.298 0.000 0.880 79 E CB -0.474 29.014 29.700 -0.353 0.000 0.828 79 E HN 0.618 nan 8.360 nan 0.000 0.540 80 H N 0.259 119.327 119.070 -0.003 0.000 2.492 80 H HA 0.429 4.985 4.556 0.000 0.000 0.264 80 H C -0.421 174.907 175.328 0.000 0.000 1.150 80 H CA -0.309 55.740 56.048 0.001 0.000 0.962 80 H CB 0.640 30.405 29.762 0.007 0.000 1.766 80 H HN -0.024 nan 8.280 nan 0.000 0.589 81 S N 0.799 116.531 115.700 0.053 0.000 2.600 81 S HA 0.262 4.732 4.470 -0.000 0.000 0.300 81 S C 0.163 174.769 174.600 0.010 0.000 1.087 81 S CA -1.079 57.143 58.200 0.036 0.000 0.965 81 S CB 2.569 65.784 63.200 0.025 0.000 1.089 81 S HN 0.466 nan 8.310 nan 0.000 0.496 82 E N 0.997 121.207 120.200 0.017 0.000 2.392 82 E HA 0.316 4.666 4.350 -0.000 0.000 0.259 82 E C -0.919 175.679 176.600 -0.003 0.000 1.108 82 E CA -0.597 55.814 56.400 0.018 0.000 0.916 82 E CB 0.290 30.008 29.700 0.030 0.000 0.989 82 E HN 0.421 nan 8.360 nan 0.000 0.432 83 L N 2.110 123.337 121.223 0.007 0.000 2.418 83 L HA 0.166 4.506 4.340 -0.000 0.000 0.274 83 L C 0.400 177.284 176.870 0.023 0.000 1.135 83 L CA 0.075 54.904 54.840 -0.020 0.000 0.870 83 L CB 0.160 42.196 42.059 -0.038 0.000 1.154 83 L HN 0.449 nan 8.230 nan 0.000 0.462 84 K N 2.698 123.096 120.400 -0.002 0.000 2.164 84 K HA 0.458 4.778 4.320 -0.000 0.000 0.258 84 K C -0.819 175.791 176.600 0.016 0.000 0.951 84 K CA -0.889 55.409 56.287 0.018 0.000 0.844 84 K CB 2.405 34.918 32.500 0.021 0.000 1.099 84 K HN 0.232 nan 8.250 nan 0.000 0.435 85 V N 4.531 124.459 119.914 0.023 0.000 2.508 85 V HA 0.093 4.212 4.120 -0.000 0.000 0.281 85 V C 0.113 176.220 176.094 0.021 0.000 1.041 85 V CA -0.220 62.089 62.300 0.015 0.000 1.016 85 V CB 0.087 31.907 31.823 -0.005 0.000 0.984 85 V HN 0.520 nan 8.190 nan 0.000 0.478 86 L N 4.536 125.778 121.223 0.032 0.000 2.280 86 L HA 0.386 4.726 4.340 -0.000 0.000 0.287 86 L C 0.652 177.552 176.870 0.049 0.000 1.023 86 L CA -0.214 54.655 54.840 0.048 0.000 0.819 86 L CB 1.452 43.554 42.059 0.071 0.000 1.212 86 L HN 0.598 nan 8.230 nan 0.000 0.420 87 S N 4.461 120.188 115.700 0.045 0.000 2.561 87 S HA 0.041 4.511 4.470 -0.000 0.000 0.294 87 S C -1.994 172.648 174.600 0.071 0.000 1.294 87 S CA -0.715 57.517 58.200 0.053 0.000 1.055 87 S CB -0.052 63.179 63.200 0.052 0.000 0.819 87 S HN 0.439 nan 8.310 nan 0.000 0.503 88 P HA 0.103 nan 4.420 nan 0.000 0.268 88 P C 0.369 177.729 177.300 0.100 0.000 1.205 88 P CA -0.470 62.687 63.100 0.094 0.000 0.771 88 P CB -0.092 31.668 31.700 0.099 0.000 0.858 89 C N 0.918 120.280 119.300 0.104 0.000 2.639 89 C HA 0.482 4.942 4.460 -0.000 0.000 0.360 89 C C 2.414 177.482 174.990 0.130 0.000 1.351 89 C CA 0.369 59.450 59.018 0.105 0.000 2.408 89 C CB -0.609 27.186 27.740 0.092 0.000 2.517 89 C HN 0.740 nan 8.230 nan 0.000 0.696 90 G N 0.578 109.460 108.800 0.136 0.000 2.469 90 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.220 90 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.220 90 G C 1.225 176.238 174.900 0.189 0.000 1.136 90 G CA 1.406 46.610 45.100 0.173 0.000 0.759 90 G HN 0.818 nan 8.290 nan 0.000 0.562 91 V N 0.078 120.084 119.914 0.153 0.000 2.295 91 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 91 V C 2.949 179.150 176.094 0.179 0.000 1.049 91 V CA 1.782 64.174 62.300 0.153 0.000 1.024 91 V CB -0.693 31.199 31.823 0.115 0.000 0.648 91 V HN 0.478 nan 8.190 nan 0.000 0.447 92 c N -0.539 118.160 118.600 0.165 0.000 2.446 92 c HA -0.100 4.469 4.570 -0.000 0.000 0.279 92 c C 2.844 177.057 174.090 0.205 0.000 1.366 92 c CA 0.639 57.074 56.329 0.177 0.000 1.763 92 c CB -0.992 41.607 42.510 0.149 0.000 1.929 92 c HN 0.609 nan 8.230 nan 0.000 0.509 93 Q N 0.186 120.110 119.800 0.208 0.000 2.119 93 Q HA -0.161 4.178 4.340 -0.000 0.000 0.201 93 Q C 2.153 178.366 176.000 0.354 0.000 0.972 93 Q CA 1.160 57.102 55.803 0.232 0.000 0.847 93 Q CB -0.116 28.762 28.738 0.234 0.000 0.903 93 Q HN 0.598 nan 8.270 nan 0.000 0.433 94 E N 0.770 121.194 120.200 0.374 0.000 2.077 94 E HA -0.148 4.201 4.350 -0.000 0.000 0.193 94 E C 1.949 178.793 176.600 0.407 0.000 0.989 94 E CA 1.006 57.675 56.400 0.448 0.000 0.800 94 E CB -0.063 29.871 29.700 0.390 0.000 0.746 94 E HN 0.334 nan 8.360 nan 0.000 0.452 95 R N 0.289 120.983 120.500 0.323 0.000 2.073 95 R HA -0.038 4.301 4.340 -0.000 0.000 0.234 95 R C 2.675 179.213 176.300 0.397 0.000 1.134 95 R CA 0.930 57.220 56.100 0.317 0.000 0.952 95 R CB -0.496 29.975 30.300 0.286 0.000 0.850 95 R HN 0.162 nan 8.270 nan 0.000 0.433 96 L N -0.380 121.074 121.223 0.385 0.000 2.131 96 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 96 L C 2.149 179.209 176.870 0.318 0.000 1.092 96 L CA 0.999 56.082 54.840 0.406 0.000 0.759 96 L CB -0.357 41.812 42.059 0.183 0.000 0.903 96 L HN 0.083 nan 8.230 nan 0.000 0.435 97 F N -0.918 119.144 119.950 0.186 0.000 2.408 97 F HA -0.252 4.274 4.527 -0.000 0.000 0.300 97 F C 2.363 178.296 175.800 0.222 0.000 1.090 97 F CA 0.919 58.972 58.000 0.089 0.000 1.427 97 F CB -0.529 38.490 39.000 0.033 0.000 1.070 97 F HN 0.053 nan 8.300 nan 0.000 0.549 98 Y N -0.355 120.094 120.300 0.247 0.000 2.102 98 Y HA -0.327 4.223 4.550 -0.000 0.000 0.280 98 Y C 1.966 177.867 175.900 0.002 0.000 1.178 98 Y CA 2.086 60.191 58.100 0.008 0.000 1.146 98 Y CB -0.568 37.618 38.460 -0.456 0.000 0.968 98 Y HN 0.085 nan 8.280 nan 0.000 0.504 99 W N 0.716 122.068 121.300 0.087 0.000 3.139 99 W HA 0.395 5.055 4.660 -0.000 0.000 0.260 99 W C 0.943 177.215 176.519 -0.411 0.000 1.312 99 W CA 1.322 58.601 57.345 -0.109 0.000 1.606 99 W CB -0.598 28.834 29.460 -0.047 0.000 1.118 99 W HN 0.339 nan 8.180 nan 0.000 0.675 100 G N 0.429 108.893 108.800 -0.561 0.000 2.462 100 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.685 100 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.685 100 G C -2.021 172.212 174.900 -1.111 0.000 1.295 100 G CA -0.501 43.705 45.100 -1.490 0.000 0.941 100 G HN -0.269 nan 8.290 nan 0.000 0.554 101 P HA 0.084 nan 4.420 nan 0.000 0.233 101 P C 0.692 177.676 177.300 -0.526 0.000 1.167 101 P CA 1.105 63.756 63.100 -0.749 0.000 0.770 101 P CB 0.302 31.764 31.700 -0.398 0.000 0.837 102 E N -0.410 119.518 120.200 -0.452 0.000 2.476 102 E HA 0.112 4.461 4.350 -0.000 0.000 0.196 102 E C 0.372 176.777 176.600 -0.324 0.000 1.029 102 E CA -0.419 55.792 56.400 -0.314 0.000 0.896 102 E CB 0.171 29.729 29.700 -0.237 0.000 1.012 102 E HN 0.090 nan 8.360 nan 0.000 0.475 103 V N 3.274 122.968 119.914 -0.367 0.000 2.557 103 V HA -0.103 4.017 4.120 -0.000 0.000 0.301 103 V C 0.721 176.633 176.094 -0.303 0.000 1.026 103 V CA 0.479 62.584 62.300 -0.324 0.000 1.137 103 V CB 0.441 32.105 31.823 -0.264 0.000 0.917 103 V HN 0.095 nan 8.190 nan 0.000 0.484 104 Q N 3.659 123.234 119.800 -0.376 0.000 2.294 104 Q HA 0.357 4.696 4.340 -0.000 0.000 0.257 104 Q C -0.628 175.357 176.000 -0.024 0.000 0.955 104 Q CA -0.114 55.514 55.803 -0.292 0.000 0.936 104 Q CB 1.471 29.807 28.738 -0.671 0.000 1.188 104 Q HN 0.812 nan 8.270 nan 0.000 0.420 105 C N 1.549 120.957 119.300 0.180 0.000 2.408 105 C HA 0.729 5.188 4.460 -0.000 0.000 0.321 105 C C 0.529 175.695 174.990 0.294 0.000 1.245 105 C CA -1.138 58.030 59.018 0.250 0.000 1.523 105 C CB 1.072 28.864 27.740 0.086 0.000 2.178 105 C HN 0.857 nan 8.230 nan 0.000 0.488 106 A N 3.672 126.604 122.820 0.185 0.000 2.454 106 A HA 0.581 4.901 4.320 -0.000 0.000 0.260 106 A C -0.049 177.497 177.584 -0.063 0.000 1.106 106 A CA -0.102 51.827 52.037 -0.180 0.000 0.780 106 A CB -0.064 18.772 19.000 -0.273 0.000 1.044 106 A HN 0.938 nan 8.150 nan 0.000 0.498 107 I N -0.095 120.425 120.570 -0.084 0.000 2.498 107 I HA 0.513 4.683 4.170 -0.000 0.000 0.301 107 I C 0.294 176.393 176.117 -0.031 0.000 0.984 107 I CA -0.508 60.774 61.300 -0.029 0.000 1.204 107 I CB 1.469 39.461 38.000 -0.014 0.000 1.362 107 I HN 0.415 nan 8.210 nan 0.000 0.471 108 T N 5.810 120.362 114.554 -0.002 0.000 2.908 108 T HA 0.141 4.491 4.350 -0.000 0.000 0.301 108 T C -0.126 174.572 174.700 -0.002 0.000 1.019 108 T CA 0.083 62.186 62.100 0.004 0.000 1.152 108 T CB -0.480 68.400 68.868 0.021 0.000 0.966 108 T HN 0.896 nan 8.240 nan 0.000 0.540 109 N N 0.815 119.511 118.700 -0.006 0.000 2.598 109 N HA 0.322 5.062 4.740 -0.000 0.000 0.263 109 N C 0.563 176.070 175.510 -0.004 0.000 1.254 109 N CA -0.578 52.468 53.050 -0.007 0.000 0.863 109 N CB 1.252 39.728 38.487 -0.020 0.000 1.586 109 N HN 0.412 nan 8.380 nan 0.000 0.491 110 A N 1.103 123.922 122.820 -0.002 0.000 1.986 110 A HA -0.177 4.142 4.320 -0.000 0.000 0.220 110 A C 1.536 179.118 177.584 -0.004 0.000 1.171 110 A CA 1.568 53.606 52.037 0.001 0.000 0.640 110 A CB -0.374 18.627 19.000 0.002 0.000 0.811 110 A HN 0.619 nan 8.150 nan 0.000 0.451 111 K N -0.673 119.720 120.400 -0.012 0.000 2.459 111 K HA 0.058 4.378 4.320 -0.000 0.000 0.193 111 K C 0.243 176.829 176.600 -0.023 0.000 1.030 111 K CA 0.393 56.669 56.287 -0.018 0.000 1.026 111 K CB 0.122 32.607 32.500 -0.025 0.000 0.809 111 K HN 0.449 nan 8.250 nan 0.000 0.504 112 Q N 0.592 120.381 119.800 -0.018 0.000 2.481 112 Q HA -0.209 4.130 4.340 -0.000 0.000 0.272 112 Q C -0.941 175.033 176.000 -0.044 0.000 1.157 112 Q CA 0.791 56.585 55.803 -0.015 0.000 0.935 112 Q CB -2.536 26.207 28.738 0.009 0.000 1.338 112 Q HN 0.362 nan 8.270 nan 0.000 0.494 113 D N 0.425 120.788 120.400 -0.062 0.000 2.357 113 D HA 0.162 4.802 4.640 -0.000 0.000 0.242 113 D C 0.894 177.123 176.300 -0.117 0.000 1.153 113 D CA -0.236 53.709 54.000 -0.092 0.000 0.918 113 D CB 0.668 41.422 40.800 -0.078 0.000 1.181 113 D HN 0.032 nan 8.370 nan 0.000 0.435 114 I N 2.961 123.437 120.570 -0.156 0.000 2.294 114 I HA 0.206 4.376 4.170 -0.000 0.000 0.295 114 I C 0.284 176.218 176.117 -0.305 0.000 1.098 114 I CA -0.039 61.109 61.300 -0.254 0.000 1.277 114 I CB -0.396 37.463 38.000 -0.236 0.000 1.434 114 I HN 0.090 nan 8.210 nan 0.000 0.498 115 I N 6.577 126.948 120.570 -0.333 0.000 2.411 115 I HA 0.306 4.476 4.170 -0.000 0.000 0.284 115 I C -0.555 175.390 176.117 -0.286 0.000 1.012 115 I CA -0.548 60.619 61.300 -0.222 0.000 1.119 115 I CB 1.246 39.182 38.000 -0.106 0.000 1.261 115 I HN 0.173 nan 8.210 nan 0.000 0.448 116 F N 6.084 126.044 119.950 0.016 0.000 2.404 116 F HA 0.447 4.975 4.527 0.000 0.000 0.345 116 F C 0.545 176.334 175.800 -0.018 0.000 1.110 116 F CA -0.335 57.671 58.000 0.011 0.000 1.130 116 F CB 0.890 39.913 39.000 0.039 0.000 1.129 116 F HN 0.241 nan 8.300 nan 0.000 0.500 117 K N 4.403 124.899 120.400 0.159 0.000 2.318 117 K HA 0.464 4.784 4.320 -0.000 0.000 0.249 117 K C -2.853 173.753 176.600 0.010 0.000 0.942 117 K CA -2.004 54.319 56.287 0.060 0.000 0.808 117 K CB 2.078 34.593 32.500 0.025 0.000 1.189 117 K HN 0.205 nan 8.250 nan 0.000 0.428 118 P HA 0.034 nan 4.420 nan 0.000 0.274 118 P C 0.932 178.144 177.300 -0.148 0.000 1.231 118 P CA -0.548 62.475 63.100 -0.129 0.000 0.790 118 P CB 0.719 32.334 31.700 -0.142 0.000 0.951 119 L N 3.219 124.286 121.223 -0.260 0.000 2.089 119 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 119 L C 2.454 179.188 176.870 -0.226 0.000 1.079 119 L CA 2.149 56.784 54.840 -0.342 0.000 0.758 119 L CB -1.340 40.272 42.059 -0.745 0.000 0.891 119 L HN 0.474 nan 8.230 nan 0.000 0.433 120 K N -1.352 118.929 120.400 -0.198 0.000 2.211 120 K HA -0.197 4.123 4.320 -0.000 0.000 0.204 120 K C 1.727 178.321 176.600 -0.009 0.000 1.047 120 K CA 1.790 58.067 56.287 -0.017 0.000 0.935 120 K CB -0.458 32.025 32.500 -0.029 0.000 0.728 120 K HN 0.445 nan 8.250 nan 0.000 0.452 121 E N 0.567 120.744 120.200 -0.038 0.000 2.158 121 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 121 E C 1.755 178.359 176.600 0.007 0.000 0.982 121 E CA 0.490 56.877 56.400 -0.023 0.000 0.823 121 E CB 0.041 29.727 29.700 -0.024 0.000 0.766 121 E HN 0.176 nan 8.360 nan 0.000 0.468 122 L N 0.535 121.768 121.223 0.017 0.000 2.217 122 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 122 L C 0.996 177.933 176.870 0.112 0.000 1.107 122 L CA 1.305 56.179 54.840 0.056 0.000 0.783 122 L CB 0.121 42.210 42.059 0.049 0.000 0.919 122 L HN -0.038 nan 8.230 nan 0.000 0.442 123 Q N -0.183 119.701 119.800 0.140 0.000 2.965 123 Q HA 0.247 4.586 4.340 -0.000 0.000 0.288 123 Q C -1.767 174.317 176.000 0.139 0.000 0.974 123 Q CA -1.265 54.670 55.803 0.219 0.000 0.849 123 Q CB 1.165 30.123 28.738 0.367 0.000 1.280 123 Q HN 0.167 nan 8.270 nan 0.000 0.441 124 P HA -0.100 nan 4.420 nan 0.000 0.230 124 P C 0.041 177.050 177.300 -0.484 0.000 1.158 124 P CA 0.999 63.942 63.100 -0.261 0.000 0.769 124 P CB 0.141 31.599 31.700 -0.402 0.000 0.807 125 Y N -1.870 118.504 120.300 0.123 0.000 2.734 125 Y HA 0.276 4.826 4.550 -0.000 0.000 0.278 125 Y C 0.876 176.839 175.900 0.105 0.000 1.108 125 Y CA -1.123 57.035 58.100 0.097 0.000 1.211 125 Y CB -1.114 37.391 38.460 0.075 0.000 1.182 125 Y HN -0.041 nan 8.280 nan 0.000 0.547 126 H N 1.097 120.210 119.070 0.071 0.000 2.972 126 H HA -0.130 4.426 4.556 -0.000 0.000 0.343 126 H C 1.295 176.573 175.328 -0.082 0.000 1.054 126 H CA 0.251 56.259 56.048 -0.066 0.000 1.412 126 H CB 0.579 30.134 29.762 -0.344 0.000 1.385 126 H HN 0.557 nan 8.280 nan 0.000 0.600 127 W N 3.329 124.284 121.300 -0.575 0.000 2.392 127 W HA -0.182 4.478 4.660 -0.000 0.000 0.279 127 W C 1.202 177.628 176.519 -0.156 0.000 1.225 127 W CA 1.235 58.397 57.345 -0.305 0.000 1.233 127 W CB -1.536 27.761 29.460 -0.272 0.000 1.122 127 W HN 0.632 nan 8.180 nan 0.000 0.561 128 T N -0.725 113.218 114.554 -1.019 0.000 2.849 128 T HA -0.292 4.058 4.350 -0.000 0.000 0.270 128 T C 1.560 176.203 174.700 -0.095 0.000 1.066 128 T CA 1.710 63.424 62.100 -0.643 0.000 1.130 128 T CB -0.699 67.869 68.868 -0.501 0.000 0.864 128 T HN 0.391 nan 8.240 nan 0.000 0.481 129 E N 1.694 121.880 120.200 -0.024 0.000 2.171 129 E HA -0.190 4.159 4.350 -0.000 0.000 0.197 129 E C 2.327 178.919 176.600 -0.013 0.000 0.997 129 E CA 1.150 57.587 56.400 0.062 0.000 0.810 129 E CB -0.460 29.270 29.700 0.050 0.000 0.738 129 E HN 0.697 nan 8.360 nan 0.000 0.467 130 A N -0.046 122.696 122.820 -0.129 0.000 2.070 130 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 130 A C 0.569 177.793 177.584 -0.600 0.000 1.159 130 A CA 0.947 52.750 52.037 -0.391 0.000 0.656 130 A CB -0.257 18.403 19.000 -0.567 0.000 0.800 130 A HN 0.365 nan 8.150 nan 0.000 0.453 131 Y N -1.620 118.721 120.300 0.068 0.000 2.669 131 Y HA 0.266 4.816 4.550 -0.000 0.000 0.302 131 Y C 1.163 177.048 175.900 -0.025 0.000 1.000 131 Y CA -0.731 57.383 58.100 0.024 0.000 1.222 131 Y CB -0.866 37.607 38.460 0.022 0.000 1.209 131 Y HN 0.508 nan 8.280 nan 0.000 0.571 132 H N 0.616 119.695 119.070 0.015 0.000 2.265 132 H HA -0.174 4.381 4.556 -0.000 0.000 0.295 132 H C 1.395 176.720 175.328 -0.006 0.000 1.084 132 H CA 2.727 58.781 56.048 0.010 0.000 1.261 132 H CB 0.349 30.125 29.762 0.023 0.000 1.360 132 H HN 0.271 nan 8.280 nan 0.000 0.487 133 D N 0.052 120.448 120.400 -0.007 0.000 2.097 133 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 133 D C 2.146 178.369 176.300 -0.129 0.000 0.989 133 D CA 1.497 55.450 54.000 -0.077 0.000 0.827 133 D CB -0.295 40.523 40.800 0.030 0.000 0.966 133 D HN 0.576 nan 8.370 nan 0.000 0.456 134 E N 0.155 120.304 120.200 -0.086 0.000 2.058 134 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 134 E C 2.109 178.539 176.600 -0.284 0.000 0.997 134 E CA 0.907 57.230 56.400 -0.128 0.000 0.801 134 E CB -0.105 29.557 29.700 -0.063 0.000 0.746 134 E HN 0.186 nan 8.360 nan 0.000 0.450 135 M N 0.402 119.757 119.600 -0.407 0.000 2.156 135 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 135 M C 2.546 178.309 176.300 -0.895 0.000 1.067 135 M CA 1.065 55.828 55.300 -0.895 0.000 1.131 135 M CB -0.891 31.024 32.600 -1.141 0.000 1.368 135 M HN 0.226 nan 8.290 nan 0.000 0.416 136 V N -1.168 118.482 119.914 -0.440 0.000 2.343 136 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 136 V C 2.331 178.380 176.094 -0.075 0.000 1.051 136 V CA 2.127 64.364 62.300 -0.105 0.000 1.036 136 V CB -1.193 30.516 31.823 -0.190 0.000 0.654 136 V HN 0.428 nan 8.190 nan 0.000 0.451 137 K N 0.804 121.117 120.400 -0.146 0.000 2.026 137 K HA -0.286 4.034 4.320 -0.000 0.000 0.208 137 K C 2.298 178.834 176.600 -0.107 0.000 1.048 137 K CA 2.113 58.342 56.287 -0.096 0.000 0.929 137 K CB -0.260 32.184 32.500 -0.094 0.000 0.713 137 K HN 0.649 nan 8.250 nan 0.000 0.439 138 E N -0.003 120.065 120.200 -0.221 0.000 2.058 138 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 138 E C 1.670 178.189 176.600 -0.134 0.000 0.997 138 E CA 1.755 58.010 56.400 -0.242 0.000 0.801 138 E CB -0.258 29.185 29.700 -0.428 0.000 0.746 138 E HN 0.417 nan 8.360 nan 0.000 0.450 139 W N 0.967 122.200 121.300 -0.112 0.000 2.402 139 W HA -0.032 4.628 4.660 -0.000 0.000 0.286 139 W C 2.610 179.089 176.519 -0.067 0.000 1.221 139 W CA 1.501 58.779 57.345 -0.111 0.000 1.257 139 W CB -1.274 28.137 29.460 -0.082 0.000 1.120 139 W HN 0.314 nan 8.180 nan 0.000 0.551 140 S N -1.244 114.551 115.700 0.160 0.000 2.507 140 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 140 S C 1.429 176.068 174.600 0.065 0.000 0.988 140 S CA 1.561 59.816 58.200 0.091 0.000 0.944 140 S CB -0.675 62.558 63.200 0.056 0.000 0.762 140 S HN 0.067 nan 8.310 nan 0.000 0.526 141 T N 1.976 116.563 114.554 0.055 0.000 3.100 141 T HA 0.212 4.562 4.350 -0.000 0.000 0.253 141 T C 0.840 175.584 174.700 0.073 0.000 1.118 141 T CA -0.059 62.068 62.100 0.045 0.000 1.058 141 T CB 0.048 68.925 68.868 0.015 0.000 0.953 141 T HN 0.348 nan 8.240 nan 0.000 0.515 142 R N 0.000 120.558 120.500 0.097 0.000 2.786 142 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 142 R CA 0.000 56.193 56.100 0.155 0.000 0.921 142 R CB 0.000 30.430 30.300 0.217 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535